[Wien] Ghost band error

[Fecher, Gerhard]

you are right, a tetragonal cell can not have 48 symmetry operations
the structure is cubic

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu]
Gesendet: Donnerstag, 13. Oktober 2016 16:43
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Ghost band error

Did you distort the cell, or is this in the first iteration of the cubic cell you attached.

To look at tetragonal distortions you should probably first switch to the tetragonal cell (make for instance c different, e.g. 10.862701) and accept the change to the cell  in init_lapw (I get I4/mmm).

On Thu, Oct 13, 2016 at 9:28 AM, shamik chakrabarti <shamikphy at gmail.com<mailto:shamikphy at gmail.com>> wrote:
Dear wien2k users,

                         We are trying to simulate tetragonal distortion by doing c/a optimization of a cubic cell. But it shows ghost band error in the first cycle itself. What could be the remedy?

 I am attaching the struct file here with this mail.

with regards,

--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA



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